data_7051348
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_formula_sum  'C18 H28 Co0.50 N5 O8'
_chemical_formula_weight  471.92
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 2/n'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y, z-1/2'
_cell_length_a  15.290(3)
_cell_length_b  9.609(2)
_cell_length_c  16.956(3)
_cell_angle_alpha  90.00
_cell_angle_beta  97.93(3)
_cell_angle_gamma  90.00
_cell_volume  2467.4(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.270
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.7500 0.66328(11) 0.7500 0.0371(3) Uani 1 d S .
O1 O 0.7513(4) 0.0611(8) 0.5561(5) 0.138(3) Uani 1 d . .
O2 O 0.8438(5) 0.2183(7) 0.5617(4) 0.125(2) Uani 1 d . .
O3 O 0.7885(4) 0.1401(7) 0.4493(3) 0.124(2) Uani 1 d . .
N1 N 0.6465(3) 0.6739(5) 0.8222(2) 0.0412(11) Uani 1 d . .
N2 N 0.5813(3) 0.7423(5) 0.9256(2) 0.0459(12) Uani 1 d . .
N3 N 0.8456(3) 0.6685(5) 0.8564(2) 0.0402(11) Uani 1 d . .
N4 N 0.9625(3) 0.7445(5) 0.9382(2) 0.0443(11) Uani 1 d . .
N5 N 0.7941(5) 0.1399(9) 0.5213(5) 0.083(2) Uani 1 d . .
C1 C 0.6475(4) 0.7615(6) 0.8830(3) 0.0456(14) Uani 1 d . .
H1 H 0.6903(4) 0.8299(6) 0.8947(3) 0.080 Uiso 1 calc R .
C2 C 0.5303(4) 0.6337(6) 0.8914(3) 0.0435(14) Uani 1 d . .
C3 C 0.4534(4) 0.5728(7) 0.9099(3) 0.060(2) Uani 1 d . .
H3 H 0.4254(4) 0.6048(7) 0.9518(3) 0.080 Uiso 1 calc R .
C4 C 0.4208(5) 0.4625(8) 0.8631(4) 0.073(2) Uani 1 d . .
H4 H 0.3697(5) 0.4182(8) 0.8738(4) 0.080 Uiso 1 calc R .
C5 C 0.4629(4) 0.4150(7) 0.7992(4) 0.062(2) Uani 1 d . .
H5 H 0.4394(4) 0.3391(7) 0.7695(4) 0.080 Uiso 1 calc R .
C6 C 0.5376(4) 0.4776(6) 0.7798(3) 0.053(2) Uani 1 d . .
H6 H 0.5645(4) 0.4466(6) 0.7371(3) 0.080 Uiso 1 calc R .
C7 C 0.5719(4) 0.5907(6) 0.8270(3) 0.0400(13) Uani 1 d . .
C8 C 0.5627(4) 0.8284(7) 0.9926(3) 0.057(2) Uani 1 d . .
H8A H 0.6180(4) 0.8582(7) 1.0228(3) 0.080 Uiso 1 calc R .
H8B H 0.5315(4) 0.7728(7) 1.0275(3) 0.080 Uiso 1 calc R .
C9 C 0.5085(4) 0.9537(6) 0.9661(3) 0.0492(15) Uani 1 d . .
H9A H 0.4524(4) 0.9235(6) 0.9375(3) 0.080 Uiso 1 calc R .
H9B H 0.5387(4) 1.0070(6) 0.9295(3) 0.080 Uiso 1 calc R .
C10 C 0.9167(3) 0.7472(6) 0.8644(3) 0.0445(14) Uani 1 d . .
H10 H 0.9338(3) 0.7997(6) 0.8230(3) 0.080 Uiso 1 calc R .
C11 C 0.9183(4) 0.6549(6) 0.9825(3) 0.0434(13) Uani 1 d . .
C12 C 0.9364(4) 0.6105(7) 1.0614(3) 0.059(2) Uani 1 d . .
H12 H 0.9858(4) 0.6415(7) 1.0951(3) 0.080 Uiso 1 calc R .
C13 C 0.8781(5) 0.5197(7) 1.0866(3) 0.066(2) Uani 1 d . .
H13 H 0.8879(5) 0.4880(7) 1.1389(3) 0.080 Uiso 1 calc R .
C14 C 0.8039(4) 0.4725(6) 1.0365(3) 0.056(2) Uani 1 d . .
H14 H 0.7655(4) 0.4109(6) 1.0565(3) 0.080 Uiso 1 calc R .
C15 C 0.7861(4) 0.5145(6) 0.9584(3) 0.0466(15) Uani 1 d . .
H15 H 0.7368(4) 0.4821(6) 0.9251(3) 0.080 Uiso 1 calc R .
C16 C 0.8454(4) 0.6082(6) 0.9313(3) 0.0392(13) Uani 1 d . .
C17 C 1.0447(3) 0.8216(6) 0.9679(3) 0.055(2) Uani 1 d . .
H17A H 1.0714(3) 0.8556(6) 0.9229(3) 0.080 Uiso 1 calc R .
H17B H 1.0863(3) 0.7585(6) 0.9979(3) 0.080 Uiso 1 calc R .
C18 C 1.0270(5) 0.9453(7) 1.0213(4) 0.082(2) Uani 1 d . .
H18A H 0.9975(5) 0.9114(7) 1.0646(4) 0.080 Uiso 1 calc R .
H18B H 1.0831(5) 0.9850(7) 1.0443(4) 0.080 Uiso 1 calc R .
OW1 O 0.7500 0.4456(5) 0.7500 0.0473(13) Uani 1 d S .
OW2 O 0.7500 0.8925(6) 0.7500 0.0572(15) Uani 1 d S .
OW3 O 0.8427(3) 0.2486(4) 0.8408(2) 0.0673(12) Uani 1 d . .
OW4 O 0.6123(3) 1.0726(4) 0.7790(2) 0.0721(13) Uani 1 d . .
OW5 O 1.0575(4) 0.9788(9) 0.7595(4) 0.157(3) Uani 1 d . .
OW6 O 0.6922(6) -0.1137(13) 0.3785(5) 0.233(5) Uani 1 d . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co 0.0390(7) 0.0402(6) 0.0303(5) 0.000 -0.0013(4) 0.000
O1 0.102(5) 0.146(6) 0.172(6) 0.071(5) 0.038(5) 0.029(5)
O2 0.138(6) 0.098(5) 0.137(6) -0.023(4) 0.006(5) 0.016(4)
O3 0.128(5) 0.168(6) 0.077(4) 0.016(4) 0.019(3) 0.043(5)
N1 0.044(3) 0.044(3) 0.035(2) -0.005(2) 0.005(2) -0.003(3)
N2 0.052(3) 0.050(3) 0.038(2) -0.008(2) 0.014(2) 0.004(3)
N3 0.042(3) 0.048(3) 0.030(2) 0.003(2) 0.001(2) -0.008(3)
N4 0.042(3) 0.046(3) 0.043(2) -0.006(2) -0.002(2) 0.000(2)
N5 0.083(5) 0.083(6) 0.088(5) 0.025(5) 0.026(4) 0.033(4)
C1 0.057(4) 0.044(3) 0.036(3) -0.003(3) 0.005(3) 0.000(3)
C2 0.045(4) 0.048(4) 0.038(3) 0.002(3) 0.007(3) 0.001(3)
C3 0.057(4) 0.069(5) 0.057(4) 0.005(3) 0.015(3) 0.001(4)
C4 0.058(4) 0.087(5) 0.072(4) 0.015(4) 0.007(4) -0.021(4)
C5 0.052(4) 0.064(4) 0.068(4) -0.012(3) -0.004(3) -0.016(4)
C6 0.047(4) 0.065(4) 0.047(3) -0.005(3) 0.002(3) -0.002(3)
C7 0.047(4) 0.041(3) 0.031(3) 0.005(2) 0.001(2) -0.001(3)
C8 0.072(4) 0.063(4) 0.039(3) -0.008(3) 0.016(3) 0.004(4)
C9 0.057(4) 0.051(4) 0.042(3) -0.006(3) 0.019(3) -0.006(3)
C10 0.039(4) 0.049(4) 0.043(3) -0.002(3) -0.002(3) 0.001(3)
C11 0.049(3) 0.044(3) 0.035(3) -0.002(3) -0.002(2) 0.003(3)
C12 0.070(5) 0.060(4) 0.040(3) -0.008(3) -0.018(3) 0.003(4)
C13 0.090(5) 0.066(4) 0.039(3) 0.008(3) -0.003(3) -0.005(4)
C14 0.070(4) 0.055(4) 0.043(3) 0.004(3) 0.011(3) -0.003(4)
C15 0.047(4) 0.051(4) 0.039(3) -0.006(3) -0.003(3) -0.003(3)
C16 0.046(3) 0.039(3) 0.031(2) -0.003(2) -0.002(2) 0.002(3)
C17 0.036(3) 0.052(4) 0.072(4) -0.014(3) -0.012(3) -0.006(3)
C18 0.089(6) 0.063(5) 0.080(5) -0.011(4) -0.037(4) -0.021(4)
OW1 0.052(3) 0.037(3) 0.049(3) 0.000 -0.004(3) 0.000
OW2 0.064(4) 0.042(3) 0.066(3) 0.000 0.012(3) 0.000
OW3 0.081(3) 0.064(3) 0.051(2) 0.004(2) -0.012(2) 0.016(3)
OW4 0.087(3) 0.062(3) 0.070(3) 0.004(2) 0.018(2) 0.011(3)
OW5 0.099(4) 0.247(9) 0.121(4) 0.028(5) 0.002(4) 0.010(5)
OW6 0.198(9) 0.281(12) 0.204(8) 0.018(8) -0.026(7) -0.091(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co OW1 2.092(5) . yes
Co N1 2.132(4) 2_656 yes
Co N1 2.132(4) . yes
Co N3 2.159(4) . yes
Co N3 2.159(4) 2_656 yes
Co OW2 2.202(6) . yes
O1 N5 1.206(8) . ?
O2 N5 1.213(8) . ?
O3 N5 1.213(7) . ?
N1 C1 1.330(6) . ?
N1 C7 1.405(6) . ?
N2 C1 1.335(6) . ?
N2 C2 1.382(7) . ?
N2 C8 1.463(6) . ?
N3 C10 1.317(6) . ?
N3 C16 1.397(6) . ?
N4 C10 1.348(6) . ?
N4 C11 1.378(7) . ?
N4 C17 1.486(6) . ?
C2 C3 1.388(8) . ?
C2 C7 1.399(7) . ?
C3 C4 1.376(9) . ?
C4 C5 1.410(9) . ?
C5 C6 1.371(8) . ?
C6 C7 1.408(7) . ?
C8 C9 1.495(8) . ?
C9 C9 1.504(10) 3_677 ?
C11 C16 1.389(7) . ?
C11 C12 1.397(7) . ?
C12 C13 1.356(8) . ?
C13 C14 1.396(8) . ?
C14 C15 1.375(7) . ?
C15 C16 1.401(7) . ?
C17 C18 1.541(8) . ?
C18 C18 1.464(13) 3_777 ?